4ZPG
 
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9PQA
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9PXO
 | | Fem-1 homolog B (FEM1B) in complex with VU0023775 | | Descriptor: | 2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, Protein fem-1 homolog B | | Authors: | Katinas, J.M, Fesik, S.W. | | Deposit date: | 2025-08-06 | | Release date: | 2025-11-26 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Nuclear Magnetic Resonance-based fragment screen of the E3 ligase Fem-1 homolog B.
Protein Sci., 34, 2025
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5LRM
 | | Structure of di-zinc MCR-1 in P41212 space group | | Descriptor: | GLYCEROL, ZINC ION, phosphatidylethanolamine transferase Mcr-1 | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2016-08-19 | | Release date: | 2016-12-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
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9PWJ
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5HOR
 | | Crystal structure of c-Met-M1250T in complex with SAR125844. | | Descriptor: | 1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Houtmann, J, Marquette, J.-P. | | Deposit date: | 2016-01-19 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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5HK2
 | | Human sigma-1 receptor bound to 4-IBP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, N-(1-benzylpiperidin-4-yl)-4-iodobenzamide, SULFATE ION, ... | | Authors: | Schmidt, H.R, Zheng, S, Gurpinar, E.G, Koehl, A, Manglik, A, Kruse, A.C. | | Deposit date: | 2016-01-13 | | Release date: | 2016-04-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of the human sigma 1 receptor.
Nature, 532, 2016
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6U7O
 | | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-09-03 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
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6U7P
 | | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-09-03 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
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6UDT
 | | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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8SAV
 | | CryoEM structure of VRC01-CH848.0526.25 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CH848.0526.25 gp120, ... | | Authors: | Henderson, R, Zhou, Y, Stalls, V, Bartesaghi, B, Acharya, P. | | Deposit date: | 2023-04-02 | | Release date: | 2023-04-19 | | Last modified: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis for breadth development in the HIV-1 V3-glycan targeting DH270 antibody clonal lineage.
Nat Commun, 14, 2023
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5UM9
 | | Flap endonuclease 1 (FEN1) D86N with 5'-flap substrate DNA and Sm3+ | | Descriptor: | DNA (5'-D(*AP*CP*CP*GP*TP*CP*C)-3'), DNA (5'-D(*AP*CP*TP*CP*TP*GP*CP*CP*TP*CP*AP*AP*GP*AP*CP*GP*GP*T)-3'), DNA (5'-D(P*TP*CP*TP*TP*GP*AP*GP*GP*CP*AP*GP*AP*GP*T)-3'), ... | | Authors: | Tsutakawa, S.E, Arvai, A.S, Tainer, J.A. | | Deposit date: | 2017-01-26 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Phosphate steering by Flap Endonuclease 1 promotes 5'-flap specificity and incision to prevent genome instability.
Nat Commun, 8, 2017
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6UDU
 | | X-ray co-crystal structure of compound 8 bound to human Mcl-1 | | Descriptor: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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6UDV
 | | X-ray co-crystal structure of compound 3 bound to human Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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5HLW
 | | Crystal structure of c-Met mutant Y1230H in complex with compound 14 | | Descriptor: | 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(6-{[6-(thiophen-2-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)urea, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Vallee, F, Pouzieux, S, Marquette, J.P, Houtmann, J. | | Deposit date: | 2016-01-15 | | Release date: | 2016-11-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective MET Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl]benzothiazol-2-yl}-3-(2-morpholin-4-ylethyl)urea (SAR125844).
J.Med.Chem., 59, 2016
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8SAQ
 | | CryoEM structure of DH270.6-CH848.0526.25 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CH848.0526.25 gp120, CH848.0526.25 gp41, ... | | Authors: | Henderson, R, Zhou, Y, Stalls, V, Bartesaghi, B, Acharya, P. | | Deposit date: | 2023-04-01 | | Release date: | 2023-04-19 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural basis for breadth development in the HIV-1 V3-glycan targeting DH270 antibody clonal lineage.
Nat Commun, 14, 2023
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5NRB
 | | A Native Ternary Complex of Alpha-1,3-Galactosyltransferase (a-3GalT) Supports a Conserved Reaction Mechanism for Retaining Glycosyltransferases - alpha-3GalT in complex with Co2+, UDP-Gal and lactose - a3GalT-Co2+-UDP-Gal-LAT-1 | | Descriptor: | COBALT (II) ION, GALACTOSE-URIDINE-5'-DIPHOSPHATE, N-acetyllactosaminide alpha-1,3-galactosyltransferase, ... | | Authors: | Albesa-Jove, D, Marina, A, Sainz-Polo, M.A, Guerin, M.E. | | Deposit date: | 2017-04-22 | | Release date: | 2017-10-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural Snapshots of alpha-1,3-Galactosyltransferase with Native Substrates: Insight into the Catalytic Mechanism of Retaining Glycosyltransferases.
Angew. Chem. Int. Ed. Engl., 56, 2017
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6CKX
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6JOY
 | | The X-ray Crystallographic Structure of Branching Enzyme from Rhodothermus obamensis STB05 | | Descriptor: | 1,4-alpha-glucan branching enzyme GlgB | | Authors: | Li, Z.F, Ban, X.F, Jiang, H.M, Wang, Z, Jin, T.C, Li, C.M, Gu, Z.B. | | Deposit date: | 2019-03-25 | | Release date: | 2020-03-04 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.392 Å) | | Cite: | Flexible Loop in Carbohydrate-Binding Module 48 Allosterically Modulates Substrate Binding of the 1,4-alpha-Glucan Branching Enzyme.
J.Agric.Food Chem., 69, 2021
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5CSO
 | | Structure of the complex of type 1 ribosome inactivating protein from Momordica balsamina with a nucleoside, cytidine at 1.78 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE, GLYCEROL, ... | | Authors: | Yamin, S, Pandey, S, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2015-07-23 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Binding and structural studies of the complexes of type 1 ribosome inactivating protein fromMomordica balsaminawith cytosine, cytidine, and cytidine diphosphate.
Biochem Biophys Rep, 4, 2015
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9DDA
 | | Cryo-EM structure of gB-Ecto.516P.531E.DS, a prefusion-stabilized HSV-1 glycoprotein B extracellular domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycoprotein B, ... | | Authors: | Roark, R.S, Shapiro, L, Kwong, P.D. | | Deposit date: | 2024-08-27 | | Release date: | 2025-09-10 | | Last modified: | 2025-11-12 | | Method: | ELECTRON MICROSCOPY (2.99 Å) | | Cite: | Prefusion structure, evasion and neutralization of HSV-1 glycoprotein B.
Nat Microbiol, 10, 2025
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9R0Q
 | | Paraoxonase-1 in complex with terbium(III) and 2-hydroxyquinoline | | Descriptor: | BROMIDE ION, CALCIUM ION, QUINOLIN-2(1H)-ONE, ... | | Authors: | Smerkolj, J, Pavsic, M, Golicnik, M. | | Deposit date: | 2025-04-24 | | Release date: | 2025-08-06 | | Last modified: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Intramolecular sensitization and structure of a Tb 3+ /2-hydroxyquinoline conjugate in the paraoxonase 1 active site.
Dalton Trans, 54, 2025
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5NW0
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetamidocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 17) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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5NVZ
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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9GET
 | | Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)pent-1-en-1-yl)-4-methyl-8-(morpholine-4-carbonyl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one | | Descriptor: | (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one, CREBBP | | Authors: | Amann, M, Boyd, A, Einsle, O, Guenther, S, Monoglu, M, Conway, S. | | Deposit date: | 2024-08-07 | | Release date: | 2025-08-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Crystal structure of CREBBP bromodomain in complex with (R,E)-6-(5-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)pent-1-en-1-yl)-4-methyl-8-(morpholine-4-carbonyl)-1,3,4,5-tetrahydro-2H-benzo[b][1,4]diazepin-2-one
To Be Published
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